Acutran

C₁₁H₁₂Cl₃N — CID 21759

About Acutran

Acutran (PubChem CID 21759) has the molecular formula C₁₁H₁₂Cl₃N and a molecular weight of 264.58 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(1-phenylpropan-2-yl)ethanimine.

Molecular Properties

• Compound Name: Acutran
• PubChem CID: 21759
• Molecular Formula: C₁₁H₁₂Cl₃N
• Molecular Weight: 264.58 g/mol
• Exact Mass: 263.00
• IUPAC Name: 2,2,2-trichloro-N-(1-phenylpropan-2-yl)ethanimine
• SMILES: CC(Cc1ccccc1)/N=C/C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+
• InChIKey: VBZDETYCYXPOAK-OVCLIPMQSA-N
• XLogP: 4.06
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.58
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acutran?

The IUPAC name of Acutran (CID 21759) is 2,2,2-trichloro-N-(1-phenylpropan-2-yl)ethanimine.

What is the SMILES notation for Acutran?

The canonical SMILES for Acutran is CC(Cc1ccccc1)/N=C/C(Cl)(Cl)Cl.

What is the InChIKey of Acutran?

The InChIKey is VBZDETYCYXPOAK-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+.

What are the key properties of Acutran?

Acutran has a molecular weight of 264.58 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Acutran is sourced from PubChem (CID 21759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21759 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5113 — approved-drug record (CC BY-SA 4.0)

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